(5-(6-(6-methoxypyridin-3-yl)quinazolin-4-yl)pyridin-3-yl)(4-methylpiperazin-1-yl)methanone

ID: ALA4460621

Chembl Id: CHEMBL4460621

PubChem CID: 89517226

Max Phase: Preclinical

Molecular Formula: C25H24N6O2

Molecular Weight: 440.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3ncnc(-c4cncc(C(=O)N5CCN(C)CC5)c4)c3c2)cn1

Standard InChI:  InChI=1S/C25H24N6O2/c1-30-7-9-31(10-8-30)25(32)20-11-19(13-26-14-20)24-21-12-17(3-5-22(21)28-16-29-24)18-4-6-23(33-2)27-15-18/h3-6,11-16H,7-10H2,1-2H3

Standard InChI Key:  VNHWGUFFQWQQFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460621

   [5-[6-(6-Methoxypyridin-3-yl)quinazolin-4-yl]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.51

Molecular Weight (Monoisotopic): 440.1961

AlogP: 3.15

#Rotatable Bonds: 4

Polar Surface Area: 84.34

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.70

CX LogP: 2.25

CX LogD: 2.17

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.39

References

1. Hoegenauer K, Soldermann N, Stauffer F, Furet P, Graveleau N, Smith AB, Hebach C, Hollingworth GJ, Lewis I, Gutmann S, Rummel G, Knapp M, Wolf RM, Blanz J, Feifel R, Burkhart C, Zécri F..  (2016)  Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.,  7  (8): [PMID:27563400] [10.1021/acsmedchemlett.6b00119]

Source

Source(1):

• Scientific Literature